- InChI
- InChI=1S/C20H33F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-17(28)18(21,22)19(23,24)20(25,26)27/h2-16H2,1H3
- InChI Key
- HXCITEKMLXXCSM-UHFFFAOYSA-N
- Formula
- C20H33F7O2
- SMILES
-
CCCCCCCCCCCCCCCCOC(=O)C(F)(F)C
(F)(F)C(F)(F)F - Molecular Weight1
- 438.46
- CAS
- 6385-15-5
- Other Names
-
- Hexadecyl heptafluorobutanoate
- Hexadecyl heptafluorobutyrate
- 1-Hexadecanol, HFB
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.9634 | Relay (1.0) Calculated Property | |
| ΔfG° | -1471.55 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -2163.65 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 49.66 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 95.39 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.50 | eV | Relay (1.0) Calculated Property |
| log10WS | -8.05 | Relay (1.0) Calculated Property | |
| logPoct/wat | 7.844 | Crippen Calculated Property | |
| McVol | 312.490 | ml/mol | McGowan Calculated Property |
| Pc | 891.07 | kPa | Joback Calculated Property |
| Inp | [1845.00; 1862.00] |
|
|
| Inp | 1862.00 | NIST | |
| Inp | 1845.00 | NIST | |
| Inp | 1847.20 | NIST | |
| Inp | 1847.20 | NIST | |
| I | [1891.00; 1891.00] |
|
|
| I | 1891.00 | NIST | |
| I | 1891.00 | NIST | |
| Tboil | 556.97 | K | Relay (1.0) Calculated Property |
| Tc | 667.75 | K | Relay (1.0) Calculated Property |
| Tfus | 268.81 | K | Relay (1.0) Calculated Property |
| Vc | 1.195 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [966.88; 1060.12] | J/mol×K | [718.49; 880.76] |
|
| Cp,gas | 966.88 | J/mol×K | 718.49 | Joback Calculated Property |
| Cp,gas | 984.56 | J/mol×K | 745.53 | Joback Calculated Property |
| Cp,gas | 1001.32 | J/mol×K | 772.58 | Joback Calculated Property |
| Cp,gas | 1017.20 | J/mol×K | 799.62 | Joback Calculated Property |
| Cp,gas | 1032.26 | J/mol×K | 826.67 | Joback Calculated Property |
| Cp,gas | 1046.55 | J/mol×K | 853.71 | Joback Calculated Property |
| Cp,gas | 1060.12 | J/mol×K | 880.76 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Heptafluorobutyric acid, hexadecyl ester.
Sources
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